1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C15H13N3O — CID 855050

IUPAC1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C15H13N3O/c1-2-5-10-8-14(19)18-13-7-4-3-6-12(13)17-15(18)11(10)9-16/h3-4,6-8,17H,2,5H2,1H3
InChIKeyYRPGDJIBXPBQIQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.60
Rot. Bonds2

About 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 855050) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID855050
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C15H13N3O/c1-2-5-10-8-14(19)18-13-7-4-3-6-12(13)17-15(18)11(10)9-16/h3-4,6-8,17H,2,5H2,1H3
InChIKeyYRPGDJIBXPBQIQ-UHFFFAOYSA-N
XLogP2.60
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2H-Benzimidazol-2-one, 1,3-dihydro-1-phenyl-
CID 84657
2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 708445
11-Ethyl-13-sulfanyl-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
CID 3833874
11-Ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
CID 2114010
1,5-Dihydro-3-methyl-1-oxopyrido(1,2-a)benzimidazole-4-carbonitrile
CID 613997
1,3-Dihydro-1-(1-methylvinyl)-2H-benzimidazol-2-one
CID 100278
1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 711253
2-(2-Hydroxyethyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
CID 373492
2-[({10-Cyano-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]propanoic acid
CID 3407389
3-methyl-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 16423013
3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 752162
2-Ethyl-3-methyl-1-sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 931124

Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 855050) is 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is CCCc1cc(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is YRPGDJIBXPBQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-2-5-10-8-14(19)18-13-7-4-3-6-12(13)17-15(18)11(10)9-16/h3-4,6-8,17H,2,5H2,1H3.
What are the key properties of 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 855050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).